N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide

C22H18ClF4N5O2 — CID 162607925

IUPACN-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide
SMILESC#C[C@]1(C)C[C@@H]2[C@@H](C(F)(F)F)OC[C@]2(c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)N=C1N
InChIInChI=1S/C22H18ClF4N5O2/c1-3-20(2)7-14-16(22(25,26)27)34-10-21(14,32-19(20)28)13-6-12(4-5-15(13)24)31-18(33)17-29-8-11(23)9-30-17/h1,4-6,8-9,14,16H,7,10H2,2H3,(H2,28,32)(H,31,33)/t14-,16+,20-,21-/m1/s1
InChIKeyFGCLAMUVNNIOSB-MGTBRSBRSA-N
MW495.86 g/mol
LogP3.69
Rot. Bonds3

About N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide

N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide (PubChem CID 162607925) has the molecular formula C22H18ClF4N5O2 and a molecular weight of 495.86 g/mol. Its IUPAC name is N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide
PubChem CID162607925
Molecular FormulaC22H18ClF4N5O2
Molecular Weight495.86 g/mol
Exact Mass495.11
IUPAC NameN-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide
SMILESC#C[C@]1(C)C[C@@H]2[C@@H](C(F)(F)F)OC[C@]2(c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)N=C1N
InChIInChI=1S/C22H18ClF4N5O2/c1-3-20(2)7-14-16(22(25,26)27)34-10-21(14,32-19(20)28)13-6-12(4-5-15(13)24)31-18(33)17-29-8-11(23)9-30-17/h1,4-6,8-9,14,16H,7,10H2,2H3,(H2,28,32)(H,31,33)/t14-,16+,20-,21-/m1/s1
InChIKeyFGCLAMUVNNIOSB-MGTBRSBRSA-N
XLogP3.69
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.86
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(3S,4aR,5R,7aR)-2-amino-3-cyano-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 146414759
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide
CID 146414572
N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 153454371
(4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 146414753
(4aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(2-fluoropropan-2-yl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342137
N-[3-[(4aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139364835
N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide
CID 163679181
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71468249
N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride
CID 140560675
N-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 87184898
N-[3-[(4aS,5S,8aS)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952281

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide?
The IUPAC name of N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide (CID 162607925) is N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide?
The canonical SMILES for N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide is C#C[C@]1(C)C[C@@H]2[C@@H](C(F)(F)F)OC[C@]2(c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)N=C1N.
What is the InChIKey of N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide?
The InChIKey is FGCLAMUVNNIOSB-MGTBRSBRSA-N. The full InChI is InChI=1S/C22H18ClF4N5O2/c1-3-20(2)7-14-16(22(25,26)27)34-10-21(14,32-19(20)28)13-6-12(4-5-15(13)24)31-18(33)17-29-8-11(23)9-30-17/h1,4-6,8-9,14,16H,7,10H2,2H3,(H2,28,32)(H,31,33)/t14-,16+,20-,21-/m1/s1.
What are the key properties of N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide?
N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide has a molecular weight of 495.86 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide is sourced from PubChem (CID 162607925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).