N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen

C21H32F3N5O2 — CID 158630067

IUPACN-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen
SMILESCC(C)[C@@H](Nc1ccnc(-c2c[nH]c(C(=O)NCC3CC3)c2)n1)C(=O)CCC(F)(F)F.[H][H].[H][H].[H][H]
InChIInChI=1S/C21H26F3N5O2.3H2/c1-12(2)18(16(30)5-7-21(22,23)24)28-17-6-8-25-19(29-17)14-9-15(26-11-14)20(31)27-10-13-3-4-13;;;/h6,8-9,11-13,18,26H,3-5,7,10H2,1-2H3,(H,27,31)(H,25,28,29);3*1H/t18-;;;/m1.../s1
InChIKeyHZBSEXBOJGNECR-YTNSDAIYSA-N
MW443.51 g/mol
LogP4.70
Rot. Bonds10

About N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen

N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen (PubChem CID 158630067) has the molecular formula C21H32F3N5O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen
PubChem CID158630067
Molecular FormulaC21H32F3N5O2
Molecular Weight443.51 g/mol
Exact Mass443.25
IUPAC NameN-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen
SMILESCC(C)[C@@H](Nc1ccnc(-c2c[nH]c(C(=O)NCC3CC3)c2)n1)C(=O)CCC(F)(F)F.[H][H].[H][H].[H][H]
InChIInChI=1S/C21H26F3N5O2.3H2/c1-12(2)18(16(30)5-7-21(22,23)24)28-17-6-8-25-19(29-17)14-9-15(26-11-14)20(31)27-10-13-3-4-13;;;/h6,8-9,11-13,18,26H,3-5,7,10H2,1-2H3,(H,27,31)(H,25,28,29);3*1H/t18-;;;/m1.../s1
InChIKeyHZBSEXBOJGNECR-YTNSDAIYSA-N
XLogP4.70
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen?
The IUPAC name of N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen (CID 158630067) is N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen?
The canonical SMILES for N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen is CC(C)[C@@H](Nc1ccnc(-c2c[nH]c(C(=O)NCC3CC3)c2)n1)C(=O)CCC(F)(F)F.[H][H].[H][H].[H][H].
What is the InChIKey of N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen?
The InChIKey is HZBSEXBOJGNECR-YTNSDAIYSA-N. The full InChI is InChI=1S/C21H26F3N5O2.3H2/c1-12(2)18(16(30)5-7-21(22,23)24)28-17-6-8-25-19(29-17)14-9-15(26-11-14)20(31)27-10-13-3-4-13;;;/h6,8-9,11-13,18,26H,3-5,7,10H2,1-2H3,(H,27,31)(H,25,28,29);3*1H/t18-;;;/m1.../s1.
What are the key properties of N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen?
N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen has a molecular weight of 443.51 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158630067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).