6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide

C25H32FN5O3 — CID 118206572

IUPAC6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide
SMILESC[C@@H](CO)Nc1cc(-n2ccc3cc(F)cnc32)ncc1C(=O)NC1CCC(C(C)(C)O)CC1
InChIInChI=1S/C25H32FN5O3/c1-15(14-32)29-21-11-22(31-9-8-16-10-18(26)12-28-23(16)31)27-13-20(21)24(33)30-19-6-4-17(5-7-19)25(2,3)34/h8-13,15,17,19,32,34H,4-7,14H2,1-3H3,(H,27,29)(H,30,33)/t15-,17?,19?/m0/s1
InChIKeyLWSDOJVPIQWVPD-DMKPSLHHSA-N
MW469.56 g/mol
LogP3.41
Rot. Bonds7

About 6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide

6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide (PubChem CID 118206572) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide
PubChem CID118206572
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide
SMILESC[C@@H](CO)Nc1cc(-n2ccc3cc(F)cnc32)ncc1C(=O)NC1CCC(C(C)(C)O)CC1
InChIInChI=1S/C25H32FN5O3/c1-15(14-32)29-21-11-22(31-9-8-16-10-18(26)12-28-23(16)31)27-13-20(21)24(33)30-19-6-4-17(5-7-19)25(2,3)34/h8-13,15,17,19,32,34H,4-7,14H2,1-3H3,(H,27,29)(H,30,33)/t15-,17?,19?/m0/s1
InChIKeyLWSDOJVPIQWVPD-DMKPSLHHSA-N
XLogP3.41
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide (CID 118206572) is 6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide is C[C@@H](CO)Nc1cc(-n2ccc3cc(F)cnc32)ncc1C(=O)NC1CCC(C(C)(C)O)CC1.
What is the InChIKey of 6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide?
The InChIKey is LWSDOJVPIQWVPD-DMKPSLHHSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-15(14-32)29-21-11-22(31-9-8-16-10-18(26)12-28-23(16)31)27-13-20(21)24(33)30-19-6-4-17(5-7-19)25(2,3)34/h8-13,15,17,19,32,34H,4-7,14H2,1-3H3,(H,27,29)(H,30,33)/t15-,17?,19?/m0/s1.
What are the key properties of 6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide?
6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 118206572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).