3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C25H29F2N5O3S — CID 151201250

IUPAC3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOC[C@H]1CN(c2cc(F)c3c(c2F)OC[C@H](NC(=O)c2sc4nc(C)cc(C)c4c2N)C3)C[C@H]1N
InChIInChI=1S/C25H29F2N5O3S/c1-11-4-12(2)30-25-19(11)21(29)23(36-25)24(33)31-14-5-15-16(26)6-18(20(27)22(15)35-10-14)32-7-13(9-34-3)17(28)8-32/h4,6,13-14,17H,5,7-10,28-29H2,1-3H3,(H,31,33)/t13-,14-,17-/m1/s1
InChIKeyNIIXAFZBFLLTHJ-CKEIUWERSA-N
MW517.60 g/mol
LogP2.92
Rot. Bonds5

About 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 151201250) has the molecular formula C25H29F2N5O3S and a molecular weight of 517.60 g/mol. Its IUPAC name is 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID151201250
Molecular FormulaC25H29F2N5O3S
Molecular Weight517.60 g/mol
Exact Mass517.20
IUPAC Name3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOC[C@H]1CN(c2cc(F)c3c(c2F)OC[C@H](NC(=O)c2sc4nc(C)cc(C)c4c2N)C3)C[C@H]1N
InChIInChI=1S/C25H29F2N5O3S/c1-11-4-12(2)30-25-19(11)21(29)23(36-25)24(33)31-14-5-15-16(26)6-18(20(27)22(15)35-10-14)32-7-13(9-34-3)17(28)8-32/h4,6,13-14,17H,5,7-10,28-29H2,1-3H3,(H,31,33)/t13-,14-,17-/m1/s1
InChIKeyNIIXAFZBFLLTHJ-CKEIUWERSA-N
XLogP2.92
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 151201250) is 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is COC[C@H]1CN(c2cc(F)c3c(c2F)OC[C@H](NC(=O)c2sc4nc(C)cc(C)c4c2N)C3)C[C@H]1N.
What is the InChIKey of 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is NIIXAFZBFLLTHJ-CKEIUWERSA-N. The full InChI is InChI=1S/C25H29F2N5O3S/c1-11-4-12(2)30-25-19(11)21(29)23(36-25)24(33)31-14-5-15-16(26)6-18(20(27)22(15)35-10-14)32-7-13(9-34-3)17(28)8-32/h4,6,13-14,17H,5,7-10,28-29H2,1-3H3,(H,31,33)/t13-,14-,17-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 151201250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).